3-[2-[5-[3-amino-4-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-1H-indazol-6-yl]quinazolin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C61H55F6N11O2 — CID 123163406

About 3-[2-[5-[3-amino-4-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-1H-indazol-6-yl]quinazolin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[2-[5-[3-amino-4-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-1H-indazol-6-yl]quinazolin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 123163406) has the molecular formula C61H55F6N11O2 and a molecular weight of 1088.17 g/mol. Its IUPAC name is 3-[2-[5-[3-amino-4-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-1H-indazol-6-yl]quinazolin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[5-[3-amino-4-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-1H-indazol-6-yl]quinazolin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 123163406
• Molecular Formula: C61H55F6N11O2
• Molecular Weight: 1088.17 g/mol
• Exact Mass: 1087.44
• IUPAC Name: 3-[2-[5-[3-amino-4-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-1H-indazol-6-yl]quinazolin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cc(-c2cc(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)c3c(N)n[nH]c3c2)c2cncnc2c1
• InChI: InChI=1S/C61H55F6N11O2/c1-37-5-8-43(58(79)71-48-15-13-45(52(31-48)60(62,63)64)34-77-21-17-75(3)18-22-77)27-40(37)10-7-39-25-50(51-33-69-36-70-54(51)26-39)47-29-42(56-55(30-47)73-74-57(56)68)12-11-41-28-44(9-6-38(41)2)59(80)72-49-16-14-46(53(32-49)61(65,66)67)35-78-23-19-76(4)20-24-78/h5-6,8-9,13-16,25-33,36H,17-24,34-35H2,1-4H3,(H,71,79)(H,72,80)(H3,68,73,74)
• InChIKey: MSYRJJPTPIIRQV-UHFFFAOYSA-N
• XLogP: 10.21
• TPSA: 151.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1088.17
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[3-amino-4-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-1H-indazol-6-yl]quinazolin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[2-[5-[3-amino-4-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-1H-indazol-6-yl]quinazolin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 123163406) is 3-[2-[5-[3-amino-4-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-1H-indazol-6-yl]quinazolin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[2-[5-[3-amino-4-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-1H-indazol-6-yl]quinazolin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[2-[5-[3-amino-4-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-1H-indazol-6-yl]quinazolin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cc(-c2cc(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)c3c(N)n[nH]c3c2)c2cncnc2c1.

What is the InChIKey of 3-[2-[5-[3-amino-4-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-1H-indazol-6-yl]quinazolin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is MSYRJJPTPIIRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H55F6N11O2/c1-37-5-8-43(58(79)71-48-15-13-45(52(31-48)60(62,63)64)34-77-21-17-75(3)18-22-77)27-40(37)10-7-39-25-50(51-33-69-36-70-54(51)26-39)47-29-42(56-55(30-47)73-74-57(56)68)12-11-41-28-44(9-6-38(41)2)59(80)72-49-16-14-46(53(32-49)61(65,66)67)35-78-23-19-76(4)20-24-78/h5-6,8-9,13-16,25-33,36H,17-24,34-35H2,1-4H3,(H,71,79)(H,72,80)(H3,68,73,74).

What are the key properties of 3-[2-[5-[3-amino-4-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-1H-indazol-6-yl]quinazolin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

3-[2-[5-[3-amino-4-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-1H-indazol-6-yl]quinazolin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 1088.17 g/mol, XLogP of 10.21, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-[3-amino-4-[2-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethynyl]-1H-indazol-6-yl]quinazolin-7-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 123163406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).